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The development of two-dimensional (2D) magnetic materials with half-metallic characteristics is of great interest because of their promising applications in spintronic devices with high circuit integration density and low energy consumption. Here, by using density functional theory calculations, ab initio molecular dynamics, and Monte Carlo simulation, we study the stability, electronic structure, and magnetic properties of a OsI3 monolayer, of which crystalline bulk is predicted to be a van der Waals layered ferromagnetic (FM) semiconductor. Our results reveal that the OsI3 monolayer can be easily exfoliated from the bulk phase with small cleavage energy and is energetically and thermodynamically stable at room temperature. Intrinsic half-metallicity with a wide bandgap and FM ordering with an estimated TC = 35 K are found for the OsI3 monolayer. Specifically, the FM ordering can be maintained under external biaxial strain from −2% to 5%. The in-plane magnetocrystalline anisotropy energy of the 2D OsI3 monolayer reaches up to 3.89 meV/OsI3, which is an order larger than that of most magnetic 2D materials such as the representative monolayer CrI3. The excellent magnetic features of the OsI3 monolayer therefore render it a promising 2D candidate for spintronic applications. [ABSTRACT FROM AUTHOR]

The hydrolysis of AB (AB, NH 3 BH 3 ) with the help of transition metal catalysts has been identified as one of the promising strategies for the dehydrogenation in numerous experiments. Although great progress has been achieved in experiments, evaluation of the B-N bond cleavage channel as well as the hydrogen transfer channel has not been performed to gain a deep understanding of the kinetic route. Based on the density functional theory (DFT) calculation, we presented a clear mechanistic study on the hydrolytic reaction of AB by choosing the smallest NiCu cluster as a catalyst model. Two attacking types of water molecules were considered for the hydrolytic reaction of AB: stepwise and simultaneous adsorption on the catalyst. The Ni and Cu metal atoms play the distinctive roles in catalytic activity, i.e., Ni atom takes reactions for the H 2 O decomposition with the formation of [OH] - group whereas Cu atom takes reactions for the hydride transfer with the formation of metal-dihydride complex. The formation of Cu-dihydride and B-multihydroxy complex is the prerequisite for the effectively hydrolytic dehydrogenation of AB. By analyzing the maximum barrier height of the pathways which determines the kinetic rates, we found that the hydride hydrogen transferring rather than the N-B bond breaking is responsible to the experimentally measured activation energy barrier., (Copyright © 2020 Yan, Zheng, Zhou, Wang, Wang and Yuan.)

Understanding the interfacial properties of catalyst/substrate is crucial for the design of high-performance catalyst for important chemical reactions. Recent years have witnessed a surge of research in utilizing MoS 2 as a promising electro-catalyst for hydrogen production, and field effect has been employed to enhance the activity (Wang et al 2017 Adv. Mater. 29, 1604464; Yan et al 2017 Nano Lett. 17, 4109-15). However, the underlying atomic mechanism remains unclear. In this paper, by using the prototype MoS 2 /Au system as a probe, we investigate effects of external electric field on the interfacial electronic structures via density functional theory (DFT) based first-principles calculations. Our results reveal that although there is no covalent interaction between MoS 2 overlayer and Au substrate, an applied electric field efficiently adjusts the charge transfer between MoS 2 and Au, leading to tunable Schottky barrier type (n-type to p-type) and decrease of barrier height to facilitate charge injection. Furthermore, we predict that the adsorption energy of atomic hydrogen on MoS 2 /Au to be readily controlled by electric field to a broad range within a modest magnitude of field, which may benefit the performance enhancement of hydrogen evolution reaction. Our DFT results provide valuable insight into the experimental observations and pave the way for future understanding and control of catalysts in practice, such as those with vacancies, defects, edge states or synthesized nanostructures.

Agriculture is very sensitive to climate change, and correct forecasting of climate change is a great help to accurate allocation of irrigation water. The use of irrigation water is influenced by crop water demand and precipitation. Potential evapotranspiration (ET 0 ) is a measure of the ability of the atmosphere to remove water from the surface through the processes of evaporation and transpiration, assuming no control on water supply. It plays an important role in assessing crop water requirements, regional dry-wet conditions, and other factors of water resource management. This study analyzed the spatial and temporal evolution processes and characteristics of major meteorological parameters at 10 stations in the Loess Plateau of northern Shaanxi (LPNS). By using the Mann-Kendall trend test with trend-free pre-whitening and the ArcGIS platform, the potential evapotranspiration of each station was quantified by using the Penman-Monteith equation, and the effects of climatic factors on potential evapotranspiration were assessed by analyzing the contribution rate and sensitivity of the climatic factors. The results showed that the climate in LPNS has become warmer and drier. In terms of the sensitivity of ET 0 to the variation of each climatic factor in LPNS, relative humidity (0.65) had the highest sensitivity, followed by daily maximum temperature, wind speed, sunshine hours, and daily minimum temperature (-0.05). In terms of the contribution rate of each factor to ET 0 , daily maximum temperature (5.16%) had the highest value, followed by daily minimum temperature, sunshine hours, relative humidity, and wind speed (1.14%). This study provides a reference for the management of agricultural water resources and for countermeasures to climate change. According to the climate change and the characteristics of the study area, farmers in the region should increase irrigation to guarantee crop water demand., (Copyright © 2017. Published by Elsevier B.V.)